GENERAL INFO

Title: 000066080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -273.515600949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6197 0.2630 0.2316 0.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2132 -42.7165 -47.0191 -0.8468 -0.6741 0.1297

JOB |

Energies

Energy Value Units
SCF Done: -273.515593318 Eh
Zero-point correction 0.166489 Eh
Thermal correction to Energy 0.175461 Eh
Thermal correction to Enthalpy 0.176405 Eh
Thermal correction to Gibbs Free Energy 0.133375 Eh
Sum of electronic and zero-point Energies -273.349104 Eh
Sum of electronic and thermal Energies -273.340132 Eh
Sum of electronic and thermal Enthalpies -273.339188 Eh
Sum of electronic and thermal Free Energies -273.382218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6143 -0.2680 0.2398 0.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2199 -42.7338 -47.0393 -0.8279 0.6483 -0.1481

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